236 citations · 538 across the 18 of their papers we have counts for
18 papers
Quantum Monte Carlo Benchmarking of Molecular Adsorption on Graphene-Supported Single Pt Atom
Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee +3
The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource…
Stacking Polymorphism of PtSe: Its Implication to Layer-dependent Metal-insulator Transitions
Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee +4
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe, a representa…
Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
Daniel Wines, Jeonghwan Ahn, Anouar Benali +10
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic…
Diffusion Monte Carlo Study of the O Adsorption on a Single Layer Graphene
Hyeondeok Shin, Ye Luo, Anouar Benali +1
Diffusion Monte Carlo (DMC) calculations were performed for an accurate description of the nature of the O adsorption on a single layer graphene. We investigated the stable ori…
Spatial distribution of superfluidity and superfluid distillation of Bose liquids
T. J. Volkoff, Yongkyung Kwon
Under the assumption of two fluid kinematics of a nonrelativistic Bose liquid in the presence of a local velocity field , local Galilei transformations are used to derive for…
The Nature of Interlayer Binding and Stacking of - Hybridized Carbon Layers: A Quantum Monte Carlo Study
Hyeondeok Shin, Jeongnim Kim, Hoonkyung Lee +3
-graphyne is a two-dimensional sheet of - hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridize…
High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide
Hyeonhu Bae, Minwoo Park, Byungryul Jang +9
Nano-materials, such as metal-organic frameworks, have been considered to capture CO. However, their application has been limited largely because they exhibit poor selectivity…
Interlayer correlation between two He monolayers adsorbed on both sides of -graphyne
Jeonghwan Ahn, Sungjin Park, Hoonkyung Lee +1
Path-integral Monte Carlo calculations have been performed to study the He adsorption on both sides of a single -graphyne sheet. For investigation of the interlayer correlat…
Commensurate-incommensurate solid transition in the He monolayer on -graphyne
Jeonghwan Ahn, Hoonkyung Lee, Yongkyung Kwon
Path-integral Monte Carlo calculations have been performed to study the He adsorption on -graphyne, a planar network of benzene rings connected by acetylene bonds. Assuming…
Path integral Monte Carlo simulation of global and local superfluidity in liquid He reservoirs separated by nanoscale apertures
Tyler Volkoff, Yongkyung Kwon, K. Birgitta Whaley
We present a path integral Monte Carlo study of the global superfluid fraction and local superfluid density in cylindrically-symmetric reservoirs of liquid He separated by na…
Density-Functional Theory and Tight-Binding Studies of the Geometry of Hydrogen Adsorbed on Graphynes
Hunpyo Lee, Jahyun Koo, Massimo Capone +2
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne str…
Cohesion Energetics of Carbon Allotropes : Quantum Monte Carlo Study
Hyeondeok Shin, Sinabro Kang, Jahyun Koo +3
We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including -bonded diamond, -bonded graphene, - hybri…
Mott-insulator to commensurate-solid transition in a 4He layer on α-graphyne: Pseudo-spin symmetry breaking under a particle-induced pseudo-magnetic field
Yongkyung Kwon, Hyeondeok Shin, Hoonkyung Lee
Path-integral Monte Carlo calculations were performed to study the adsorption of He atoms on -graphyne. We find that one He atom can be embedded onto the in-plane center…
Semiclassical approximation solved by Monte Carlo as an efficient impurity solver for dynamical mean field theory and its cluster extensions
Hunpyo Lee, Yu-Zhong Zhang, Hoonkyung Lee +3
We propose that a combination of the semiclassical approximation with Monte Carlo simulations can be an efficient and reliable impurity solver for dynamical mean field theory equat…
Nanoscale Quantum Solvation of para-H around the Linear OCS Molecule inside He Droplets
Yongkyung Kwon, K. Birgitta Whaley
We present a microscopic analysis of the quantum solvation structures of para-H around the OCS molecule when embedded in low temperature He droplets. The structures of clus…
Microscopic two-fluid theory of rotational constants of the OCS-H complex in He droplets
Yongkyung Kwon, K. Birgitta Whaley
We present a microscopic quantum analysis for rotational constants of the OCS-H complex in helium droplets using the local two-fluid theory in conjunction with path integral Mo…
The finite-temperature Monte Carlo method and its application to superfluid helium clusters
Patrick Huang, Yongkyung Kwon, K. Birgitta Whaley
We review the use of the path integral Monte Carlo (PIMC) methodology to the study of finite-size quantum clusters, with particular emphasis on recent applications to pure and impu…
Effects of Backflow Correlation in the Three-Dimensional Electron Gas: Quantum Monte Carlo Study
Yongkyung Kwon, D. M. Ceperley, Richard M. Martin
The correlation energy of the homogeneous three-dimensional interacting electron gas is calculated using the variational and fixed-node diffusion Monte Carlo methods, with trial fu…